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219928-36-6 molecular structure
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2-{4-[(5-nitropyridin-2-yl)oxy]phenyl}acetonitrile

ChemBase ID: 101022
Molecular Formular: C13H9N3O3
Molecular Mass: 255.22886
Monoisotopic Mass: 255.06439116
SMILES and InChIs

SMILES:
[N+](=O)(c1cnc(Oc2ccc(cc2)CC#N)cc1)[O-]
Canonical SMILES:
N#CCc1ccc(cc1)Oc1ccc(cn1)[N+](=O)[O-]
InChI:
InChI=1S/C13H9N3O3/c14-8-7-10-1-4-12(5-2-10)19-13-6-3-11(9-15-13)16(17)18/h1-6,9H,7H2
InChIKey:
ZGSWJTXAOTYDAE-UHFFFAOYSA-N

Cite this record

CBID:101022 http://www.chembase.cn/molecule-101022.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{4-[(5-nitropyridin-2-yl)oxy]phenyl}acetonitrile
IUPAC Traditional name
2-{4-[(5-nitropyridin-2-yl)oxy]phenyl}acetonitrile
Synonyms
2-{4-[(5-nitro-2-pyridyl)oxy]phenyl}acetonitrile
CAS Number
219928-36-6
MDL Number
MFCD00067780
PubChem SID
162087127
PubChem CID
2800239

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Maybridge
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Data Source Data ID
PubChem 2800239 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.083237  H Acceptors
H Donor LogD (pH = 5.5) 2.4859993 
LogD (pH = 7.4) 2.4859993  Log P 2.4859993 
Molar Refractivity 68.067 cm3 Polarizability 25.180176 Å3
Polar Surface Area 91.73 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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